N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine

C65H43FN2OS — CID 170080264

IUPACN-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2cc3c(c4sc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C32c3ccccc3-c3c(F)cccc32)cc1
InChIInChI=1S/C65H43FN2OS/c1-64(2,3)38-28-30-40(31-29-38)67(41-32-33-43-42-18-8-12-25-53(42)68(54(43)36-41)39-16-5-4-6-17-39)55-37-51-61(63-59(55)47-21-10-14-27-57(47)70-63)60-50(35-34-45-44-19-9-13-26-56(44)69-62(45)60)65(51)48-22-11-7-20-46(48)58-49(65)23-15-24-52(58)66/h4-37H,1-3H3
InChIKeyBBYCYDVYYPXUJR-UHFFFAOYSA-N
MW919.14 g/mol
LogP18.30
Rot. Bonds4

About N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine

N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine (PubChem CID 170080264) has the molecular formula C65H43FN2OS and a molecular weight of 919.14 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine
PubChem CID170080264
Molecular FormulaC65H43FN2OS
Molecular Weight919.14 g/mol
Exact Mass918.31
IUPAC NameN-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2cc3c(c4sc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C32c3ccccc3-c3c(F)cccc32)cc1
InChIInChI=1S/C65H43FN2OS/c1-64(2,3)38-28-30-40(31-29-38)67(41-32-33-43-42-18-8-12-25-53(42)68(54(43)36-41)39-16-5-4-6-17-39)55-37-51-61(63-59(55)47-21-10-14-27-57(47)70-63)60-50(35-34-45-44-19-9-13-26-56(44)69-62(45)60)65(51)48-22-11-7-20-46(48)58-49(65)23-15-24-52(58)66/h4-37H,1-3H3
InChIKeyBBYCYDVYYPXUJR-UHFFFAOYSA-N
XLogP18.30
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.14
LogP ≤ 518.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine (CID 170080264) is N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine is CC(C)(C)c1ccc(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2cc3c(c4sc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C32c3ccccc3-c3c(F)cccc32)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine?
The InChIKey is BBYCYDVYYPXUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H43FN2OS/c1-64(2,3)38-28-30-40(31-29-38)67(41-32-33-43-42-18-8-12-25-53(42)68(54(43)36-41)39-16-5-4-6-17-39)55-37-51-61(63-59(55)47-21-10-14-27-57(47)70-63)60-50(35-34-45-44-19-9-13-26-56(44)69-62(45)60)65(51)48-22-11-7-20-46(48)58-49(65)23-15-24-52(58)66/h4-37H,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine?
N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine has a molecular weight of 919.14 g/mol, XLogP of 18.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-(4'-fluorospiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-yl)-9-phenylcarbazol-2-amine is sourced from PubChem (CID 170080264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).